CID 158010749

C9H13BI2N2OV — CID 158010749

IUPAC—
SMILESI[V]I.[B]CCNC(=O)c1cc(C)cn1C
InChIInChI=1S/C9H13BN2O.2HI.V/c1-7-5-8(12(2)6-7)9(13)11-4-3-10;;;/h5-6H,3-4H2,1-2H3,(H,11,13);2*1H;/q;;;+2/p-2
InChIKeyRDMXXDIDHIYMPM-UHFFFAOYSA-L
MW480.78 g/mol
LogP2.42
Rot. Bonds3

About CID 158010749

CID 158010749 (PubChem CID 158010749) has the molecular formula C9H13BI2N2OV and a molecular weight of 480.78 g/mol.

Molecular Properties

Compound NameCID 158010749
PubChem CID158010749
Molecular FormulaC9H13BI2N2OV
Molecular Weight480.78 g/mol
Exact Mass480.86
IUPAC Name—
SMILESI[V]I.[B]CCNC(=O)c1cc(C)cn1C
InChIInChI=1S/C9H13BN2O.2HI.V/c1-7-5-8(12(2)6-7)9(13)11-4-3-10;;;/h5-6H,3-4H2,1-2H3,(H,11,13);2*1H;/q;;;+2/p-2
InChIKeyRDMXXDIDHIYMPM-UHFFFAOYSA-L
XLogP2.42
TPSA34.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.78
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

N-(2-aminoethyl)-1,4-dimethylpyrrole-2-carboxamide
CID 140567735
N-(2-methoxyethyl)-1,4-dimethylpyrrole-2-carboxamide
CID 59268176
N-[5-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-1,4-dimethylpyrrole-2-carboxamide
CID 59057978
4-iodo-1-methyl-N-propylpyrrole-2-carboxamide
CID 168679993
4-amino-N-(2-methoxyethyl)-1-methylpyrrole-2-carboxamide
CID 43641937
4-chloro-N-(4-hydroxybutyl)-1-methylpyrrole-2-carboxamide
CID 106843318
methyl 3-[(4-amino-1-methylpyrrole-2-carbonyl)amino]propanoate
CID 43665875
4-amino-1-methyl-N-octylpyrrole-2-carboxamide
CID 115565894
1-(1,4-dimethylpyrrol-2-yl)pentane-1,3,4-trione
CID 20696780
1-methyl-4-(methylamino)-N-propylpyrrole-2-carboxamide
CID 156823683
3-[(1-hydroxy-4-methylpyrrole-2-carbonyl)amino]propanoic acid
CID 70678746
1,4-dimethyl-N-[3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]propyl]pyrrole-2-carboxamide
CID 158446862

Frequently Asked Questions

What is the IUPAC name of CID 158010749?
The IUPAC name of CID 158010749 (CID 158010749) is not available.
What is the SMILES notation for CID 158010749?
The canonical SMILES for CID 158010749 is I[V]I.[B]CCNC(=O)c1cc(C)cn1C.
What is the InChIKey of CID 158010749?
The InChIKey is RDMXXDIDHIYMPM-UHFFFAOYSA-L. The full InChI is InChI=1S/C9H13BN2O.2HI.V/c1-7-5-8(12(2)6-7)9(13)11-4-3-10;;;/h5-6H,3-4H2,1-2H3,(H,11,13);2*1H;/q;;;+2/p-2.
What are the key properties of CID 158010749?
CID 158010749 has a molecular weight of 480.78 g/mol, XLogP of 2.42, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158010749 is sourced from PubChem (CID 158010749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).